methyl 3-[(2,5-dimethoxyphenyl)methyl]-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 420860
• Molecular Formular: C26H30N2O6S
• Molecular Mass: 498.5912
• Monoisotopic Mass: 498.18245769
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(ccc(c1)OC)OC)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C26H30N2O6S/c1-31-19-6-7-22(32-2)18(15-19)17-27-10-8-21-25(26(30)33-3)23(16-24(29)28(21)12-11-27)34-13-9-20-5-4-14-35-20/h4-7,14-16H,8-13,17H2,1-3H3
• InChIKey: ZZBNJXNIDQTLBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2,5-dimethoxyphenyl)methyl]-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[(2,5-dimethoxyphenyl)methyl]-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(2,5-dimethoxybenzyl)-7-oxo-9-[2-(2-thienyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.3015417
• LogD (pH = 7.4): 2.6966627
• Log P: 2.8561234
• Molar Refractivity: 136.2467 cm^3
• Polarizability: 51.598 Å^3
• Polar Surface Area: 77.54 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.99
• LOG S: -3.87
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 7